Materials Data on Y8Te3 by Materials Project

Abstract

Y8Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded in a distorted linear geometry to two Te atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.24 Å) and one longer (3.28 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.15 Å) and one longer (3.18 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.18 Å) Y–Te bond lengths. In the sixth Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.12 Å) and one longer (3.23 Å) Y–Te bond lengths. In the seventh Y site, Y is bonded in a distorted L-shaped geometry to two equivalent Te atoms. Both Y–Te bond lengths are 3.17 Å. In the eighth Y site, Y is bonded in a distorted L-shaped geometry to two Te atoms. Both Y–Te bond lengths are 3.27 Å. In the ninth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. In the tenth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.13 Å) and two longer (3.18 Å) Y–Te bond lengths. In the eleventh Y site, Y is bonded in a distorted single-bond geometry to one Te atom. The Y–Te bond length is 3.25 Å. In the twelfth Y site, Y is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Y–Te bond lengths. In the thirteenth Y site, Y is bonded in a distorted single-bond geometry to one Te atom. The Y–Te bond length is 3.22 Å. In the fourteenth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifteenth Y site, Y is bonded to four Te atoms to form distorted corner-sharing YTe4 trigonal pyramids. There are a spread of Y–Te bond distances ranging from 3.16–3.26 Å. In the sixteenth Y site, Y is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to eight Y atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the fourth Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids. In the fifth Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms.